N-[7-[4-[1-[2-(4-chlorophenyl)phenyl]cyclopropyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

C45H47ClN8O4S2 — CID 67118887

About N-[7-[4-[1-[2-(4-chlorophenyl)phenyl]cyclopropyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

N-[7-[4-[1-[2-(4-chlorophenyl)phenyl]cyclopropyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 67118887) has the molecular formula C45H47ClN8O4S2 and a molecular weight of 863.51 g/mol. Its IUPAC name is N-[7-[4-[1-[2-(4-chlorophenyl)phenyl]cyclopropyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[1-[2-(4-chlorophenyl)phenyl]cyclopropyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• PubChem CID: 67118887
• Molecular Formula: C45H47ClN8O4S2
• Molecular Weight: 863.51 g/mol
• Exact Mass: 862.29
• IUPAC Name: N-[7-[4-[1-[2-(4-chlorophenyl)phenyl]cyclopropyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• SMILES: CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(C5(c6ccccc6-c6ccc(Cl)cc6)CC5)CC4)ccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C45H47ClN8O4S2/c1-51(2)23-20-34(30-59-36-8-4-3-5-9-36)49-41-19-17-37(29-43(41)54(55)56)60(57,58)50-44-39-18-16-35(28-42(39)47-31-48-44)52-24-26-53(27-25-52)45(21-22-45)40-11-7-6-10-38(40)32-12-14-33(46)15-13-32/h3-19,28-29,31,34,49H,20-27,30H2,1-2H3,(H,47,48,50)
• InChIKey: QTLHQOVDBFTUNC-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 136.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.51
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[1-[2-(4-chlorophenyl)phenyl]cyclopropyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The IUPAC name of N-[7-[4-[1-[2-(4-chlorophenyl)phenyl]cyclopropyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 67118887) is N-[7-[4-[1-[2-(4-chlorophenyl)phenyl]cyclopropyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

What is the SMILES notation for N-[7-[4-[1-[2-(4-chlorophenyl)phenyl]cyclopropyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The canonical SMILES for N-[7-[4-[1-[2-(4-chlorophenyl)phenyl]cyclopropyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(C5(c6ccccc6-c6ccc(Cl)cc6)CC5)CC4)ccc23)cc1[N+](=O)[O-].

What is the InChIKey of N-[7-[4-[1-[2-(4-chlorophenyl)phenyl]cyclopropyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The InChIKey is QTLHQOVDBFTUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47ClN8O4S2/c1-51(2)23-20-34(30-59-36-8-4-3-5-9-36)49-41-19-17-37(29-43(41)54(55)56)60(57,58)50-44-39-18-16-35(28-42(39)47-31-48-44)52-24-26-53(27-25-52)45(21-22-45)40-11-7-6-10-38(40)32-12-14-33(46)15-13-32/h3-19,28-29,31,34,49H,20-27,30H2,1-2H3,(H,47,48,50).

What are the key properties of N-[7-[4-[1-[2-(4-chlorophenyl)phenyl]cyclopropyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

N-[7-[4-[1-[2-(4-chlorophenyl)phenyl]cyclopropyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 863.51 g/mol, XLogP of 8.99, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-[1-[2-(4-chlorophenyl)phenyl]cyclopropyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67118887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).